2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole

C26H17ClF3N3O — CID 118697072

About 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole

2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole (PubChem CID 118697072) has the molecular formula C26H17ClF3N3O and a molecular weight of 479.89 g/mol. Its IUPAC name is 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
• PubChem CID: 118697072
• Molecular Formula: C26H17ClF3N3O
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.10
• IUPAC Name: 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
• SMILES: [O-][n+]1cc(-c2c(F)ccc(Cl)c2F)ccc1C(Cc1ccccc1)c1nc2ccc(F)cc2[nH]1
• InChI: InChI=1S/C26H17ClF3N3O/c27-19-8-9-20(29)24(25(19)30)16-6-11-23(33(34)14-16)18(12-15-4-2-1-3-5-15)26-31-21-10-7-17(28)13-22(21)32-26/h1-11,13-14,18H,12H2,(H,31,32)
• InChIKey: QSTULHPEWUHTQS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

The IUPAC name of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole (CID 118697072) is 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole.

What is the SMILES notation for 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

The canonical SMILES for 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole is [O-][n+]1cc(-c2c(F)ccc(Cl)c2F)ccc1C(Cc1ccccc1)c1nc2ccc(F)cc2[nH]1.

What is the InChIKey of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

The InChIKey is QSTULHPEWUHTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3O/c27-19-8-9-20(29)24(25(19)30)16-6-11-23(33(34)14-16)18(12-15-4-2-1-3-5-15)26-31-21-10-7-17(28)13-22(21)32-26/h1-11,13-14,18H,12H2,(H,31,32).

What are the key properties of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole has a molecular weight of 479.89 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 118697072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).